5-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 482192
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2cnc(C#N)cc2)CC1)C)CC
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H22N6O2/c1-3-24-16(21-22(2)18(24)26)10-13-6-8-23(9-7-13)17(25)14-4-5-15(11-19)20-12-14/h4-5,12-13H,3,6-10H2,1-2H3
• InChIKey: OWLKNGUAIQFDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• 别名: 5-({4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0248713
• LogD (pH = 7.4): 1.0248718
• Log P: 1.0248718
• 摩尔折射率: 96.1434 cm^3
• 极化性: 36.0248 Å^3
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.67
• LOG S: -1.93
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 4